A matrix isolation ESR investigation of the MgCH radical

Autor: Duncan A. Wild, Emmanuel Karakyriakos, Allan J. McKinley, Cara L. Dunford, Marcus Kettner, Thomas S. Hearne

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2019, 151 (12), pp.124304. ⟨10.1063/1.5119146⟩
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (12), pp.124304. ⟨10.1063/1.5119146⟩

The MgCH radical and its magnesium-25, carbon-13, and deuterated isotopologs have been isolated in low temperature neon matrices and examined by the matrix isolation electron spin resonance technique for the first time. The radicals were formed throu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0770eb31b25f0953870db06ff49c1410
https://pubmed.ncbi.nlm.nih.gov/31575175

Halide–Nitrogen Gas-Phase Clusters: Anion Photoelectron Spectroscopy and High Level ab Initio Calculations

Autor: Marcus Kettner, Allan J. McKinley, Kim M. Lapere, Peter D. Watson, Duncan A. Wild

Publikováno v: The Journal of Physical Chemistry A. 119:9722-9728

The gas phase anion photoelectron spectra are presented for the halide-nitrogen clusters X(-)···(N2)n, where X = Br and I and n ≤ 5. Electron binding energies for each cluster in the halide series are determined, with no evidence observed for fi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e239bc524decc2ca0eed056225ec27cb
https://doi.org/10.1021/acs.jpca.5b06348

Sneaking up on the Criegee intermediate from below: Predicted photoelectron spectrum of the CH2OO− anion and W3-F12 electron affinity of CH2OO

Autor: Amir Karton, Marcus Kettner, Duncan A. Wild

Publikováno v: ResearcherID

High level ab initio calculations were undertaken on the CH$_2$OO anion and neutral species to predict the electron affinity and anion photoelectron spectrum. The electron affinity of CH$_2$OO, 0.567 eV, and barrier height for dissociation of CH$_2$O

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https://doi.org/10.1016/j.cplett.2013.08.075

Anion photoelectron spectra and ab initio calculations of the iodide-carbon monoxide clusters: I(-)···(CO)(n), n = 1-4

Autor: Duncan A. Wild, Robert J. LaMacchia, Allan J. McKinley, Kim M. Lapere, Stephen G. Dale, Marcus Kettner, Lin Hian Quak

Publikováno v: The journal of physical chemistry. A. 116(14)

Anion photoelectron spectra are reported for the iodide-carbon monoxide clusters, with supporting ab initio calculations for the 1:1 dimer anion and neutral complexes. A C(s) minimum geometry is predicted for the anion complex, while for the neutral

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https://pubmed.ncbi.nlm.nih.gov/22420454

The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics

Autor: Marcus Kettner, Amir Karton, Duncan A. Wild, Allan J. McKinley

Publikováno v: ResearcherID

For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions, we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level of theory by means of the high-level W3-F12 thermochemical protocol. The electron affinities amoun

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http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=CCC&KeyUT=CCC:000348836600033&KeyUID=CCC:000348836600033